2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole

C28H26N4O — CID 140928852

About 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole

2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole (PubChem CID 140928852) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole
• PubChem CID: 140928852
• Molecular Formula: C28H26N4O
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole
• SMILES: Cc1nc(-c2cccc(Oc3cccc(-n4[c-][n+](C)cc4C)c3)c2)n(C)c1-c1ccccc1
• InChI: InChI=1S/C28H26N4O/c1-20-18-30(3)19-32(20)24-13-9-15-26(17-24)33-25-14-8-12-23(16-25)28-29-21(2)27(31(28)4)22-10-6-5-7-11-22/h5-18H,1-4H3
• InChIKey: IFURJJCLRSZETK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole?

The IUPAC name of 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole (CID 140928852) is 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole.

What is the SMILES notation for 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole?

The canonical SMILES for 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole is Cc1nc(-c2cccc(Oc3cccc(-n4[c-][n+](C)cc4C)c3)c2)n(C)c1-c1ccccc1.

What is the InChIKey of 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole?

The InChIKey is IFURJJCLRSZETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-20-18-30(3)19-32(20)24-13-9-15-26(17-24)33-25-14-8-12-23(16-25)28-29-21(2)27(31(28)4)22-10-6-5-7-11-22/h5-18H,1-4H3.

What are the key properties of 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole?

2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole has a molecular weight of 434.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole is sourced from PubChem (CID 140928852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).